Materials Data on CuAgGeSe3 by Materials Project

Abstract

CuAgGeSe3 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.70 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+, one Cu1+, and one Ge4+ atom to form corner-sharing SeCuAg2Ge tetrahedra. In the second Se2- site, Se2- is bonded to one Ag1+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeCu2AgGe tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, one Cu1+, and two equivalent Ge4+ atoms to form corner-sharing SeCuAgGe2 tetrahedra.